N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 703466
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-25-23(29)20-16-27(15-13-19-10-6-3-7-11-19)17-21(22(20)28)24(30)26-14-12-18-8-4-2-5-9-18/h3,6-8,10-11,16-17H,2,4-5,9,12-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: TXVSRESWALXRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N'-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7532053
• LogD (pH = 7.4): 2.7532058
• Log P: 2.7532058
• Molar Refractivity: 119.1381 cm^3
• Polarizability: 44.843212 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -7.15
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8